4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid

C29H32N4O6 — CID 10280127

IUPAC4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid
SMILESCOCCCN(CC(=O)Nc1ccc(C(=O)O)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C29H32N4O6/c1-20-6-3-4-7-25(20)32-29(38)31-24-12-8-21(9-13-24)18-27(35)33(16-5-17-39-2)19-26(34)30-23-14-10-22(11-15-23)28(36)37/h3-4,6-15H,5,16-19H2,1-2H3,(H,30,34)(H,36,37)(H2,31,32,38)
InChIKeyIALGCDAZRPYRNQ-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.38
Rot. Bonds12

About 4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid

4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid (PubChem CID 10280127) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is 4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid
PubChem CID10280127
Molecular FormulaC29H32N4O6
Molecular Weight532.60 g/mol
Exact Mass532.23
IUPAC Name4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid
SMILESCOCCCN(CC(=O)Nc1ccc(C(=O)O)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C29H32N4O6/c1-20-6-3-4-7-25(20)32-29(38)31-24-12-8-21(9-13-24)18-27(35)33(16-5-17-39-2)19-26(34)30-23-14-10-22(11-15-23)28(36)37/h3-4,6-15H,5,16-19H2,1-2H3,(H,30,34)(H,36,37)(H2,31,32,38)
InChIKeyIALGCDAZRPYRNQ-UHFFFAOYSA-N
XLogP4.38
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid with MolForge

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Related Compounds

(4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid
CID 163462228
tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate
CID 160891553
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid
CID 159425177
4-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-(2-methylpropyl)amino]benzoic acid
CID 10164775
4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid
CID 142036435
ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 158565668
4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid
CID 10165378
methyl 2-[[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]carbamoylamino]acetate
CID 11145392
3-[benzoyl-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 20616383
4-[[4-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-4-oxo-3-phenylbutanoyl]amino]benzoic acid
CID 21032484
4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 20616422
4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 58599326

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid (CID 10280127) is 4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid is COCCCN(CC(=O)Nc1ccc(C(=O)O)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1.
What is the InChIKey of 4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid?
The InChIKey is IALGCDAZRPYRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-20-6-3-4-7-25(20)32-29(38)31-24-12-8-21(9-13-24)18-27(35)33(16-5-17-39-2)19-26(34)30-23-14-10-22(11-15-23)28(36)37/h3-4,6-15H,5,16-19H2,1-2H3,(H,30,34)(H,36,37)(H2,31,32,38).
What are the key properties of 4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid?
4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid has a molecular weight of 532.60 g/mol, XLogP of 4.38, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid is sourced from PubChem (CID 10280127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).